DOI: 10.14469/hpc/12347 Metadata

Created: 2023-03-05 17:36

Last modified: 2025-03-02 16:16

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
gaussian-2-2-2-2-9-2-2-4-2-2-2-9-9-2-8-2-2-5-11-4-11-3-2-2-2-2-2-3-7-2-2.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian-2-2-2-2-9-2-2-4-2-2-2-9-9-2-8-2-2-5-11-4-11-3-2-2-2-2-2-3-7-2-2.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	132MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	10KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	226MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/15018	Catalytic amidation: Miscellaneous

Subject Keywords

Keyword	Value
Gibbs_Energy	-2751.080785
inchi	InChI=1S/C33H27B2Cl2NO5.H2O/c36-30-22-12-10-20-28(30)34(41-32(26-16-6-2-7-17-26)38-24-25-14-4-1-5-15-25)43-35(40,29-21-11-13-23-31(29)37)42-33(39)27-18-8-3-9-19-27;/h1-23,38,40H,24H2;1H2
inchi	InChI=1S/C33H27B2Cl2NO5.H2O/c36-30-22-12-10-20-28(30)34-41-33(27-18-8-3-9-19-27,38-24-25-14-4-1-5-15-25)42-35(43-34,29-21-11-13-23-31(29)37)40-32(39)26-16-6-2-7-17-26;/h1-23,38,42H,24H2;1H2/t33-;/m1./s1
inchi	InChI=1S/C33H27B2Cl2NO5.H2O/c36-30-22-12-10-20-28(30)34(41-32(26-16-6-2-7-17-26)38-24-25-14-4-1-5-15-25)43-35(40,29-21-11-13-23-31(29)37)42-33(39)27-18-8-3-9-19-27;/h1-23,38,40H,24H2;1H2
inchikey	HTIZNJGHTXXSEI-MGDILKBHSA-N
inchikey	LHBVOCZOUQHSFK-UHFFFAOYSA-N

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